[
  {
    "molid": "mol18749",
    "smiles": "NC1=NCC(C(=O)O)CN1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1=NC[C@H](C(=O)[O-])CN1",
        "std_free_energy": -0.06702917814254761,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]C1=NC[C@H](C(=O)[O-])CN1",
        "std_free_energy": 11.264634132385254,
        "relative_population": 0.1838935194130129
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "NC1=NC[C@H](C(=O)[O-])C[N-]1",
        "std_free_energy": 9.777862548828125,
        "relative_population": 0.8133231221550994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]